CID 19079

2-(octylthio)ethanol

Structural Information

Molecular Formula

C₁₀H₂₂OS

SMILES

CCCCCCCCSCCO

InChI

InChI=1S/C10H22OS/c1-2-3-4-5-6-7-9-12-10-8-11/h11H,2-10H2,1H3

InChIKey

KXPXKNBDCUOENF-UHFFFAOYSA-N

Compound name

2-octylsulfanylethanol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 11732
Patents: 190.13913 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	191.14641	145.8
[M+Na]+	213.12835	154.8
[M+NH4]+	208.17295	153.9
[M+K]+	229.10229	145.8
[M-H]-	189.13185	145.5
[M+Na-2H]-	211.11380	147.8
[M]+	190.13858	147.3
[M]-	190.13968	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe